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Showing structure for CHEM027450: Schottenol
131751392 -OEChem-03242319193D 80 83 0 1 0 0 0 0 0999 V2000 8.2891 -0.5685 0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 0.7530 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3714 -0.6698 -0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5968 0.2375 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1500 0.3574 0.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7253 0.4177 -0.2805 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8736 -0.6804 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 1.5595 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 1.6227 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -1.4682 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 -1.0741 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9273 -0.8423 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 1.5308 -0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8723 0.8844 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 1.4720 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 -1.6459 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -1.4920 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 -1.1540 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 1.3298 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 0.8093 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 -0.6007 1.0491 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1372 1.0061 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 2.5585 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 0.1740 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 -0.4379 -0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5751 -1.4584 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 0.6800 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -2.6787 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 -0.7985 2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5935 0.1764 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -1.0815 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -0.2677 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 0.1022 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 1.1116 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 2.5877 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 2.2834 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 2.1157 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -2.5351 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.3727 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -1.7255 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -0.6133 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -1.5665 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 2.0545 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.2986 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 1.9227 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 1.0191 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 2.5263 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 1.4532 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 -2.7144 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -1.1754 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -2.1348 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -2.1977 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -0.6275 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 1.1387 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 1.2620 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 2.3729 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 1.5166 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 1.1362 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6658 -1.2600 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 1.8746 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 0.4222 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 2.0897 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 3.2463 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 3.1870 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 0.8170 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 -0.6297 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5800 -1.4750 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 -1.0045 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5610 -1.8554 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2626 1.3419 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8734 1.3071 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 -3.1306 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 -3.4407 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6797 -2.4274 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7502 -0.4237 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4237 0.0292 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0773 -1.5263 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5554 -0.5341 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2293 1.0157 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0763 -0.3078 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751392 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 62 15 75 48 52 5 67 53 3 18 13 22 70 56 34 60 4 68 16 30 23 77 7 21 54 37 45 25 57 43 49 10 72 26 20 32 44 1 46 69 65 14 64 31 29 27 35 63 19 6 41 42 61 38 74 59 17 73 47 9 36 66 71 51 50 8 33 40 12 76 28 58 55 11 24 39 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 16 0.14 17 -0.29 21 0.28 3 0.14 4 0.14 51 0.15 67 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 10 12 rings 6 13 22 24 25 26 27 hydrophobe 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 14 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5DE000000002 > <PUBCHEM_MMFF94_ENERGY> 91.2667 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.844 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18341888615178159728 10299344 5 15068340108048327899 11135609 12 18409730690214670274 11456790 92 17203605970177710618 11578080 2 15911611744671723106 11646440 116 17775283867994985656 11963148 33 17894623764362092026 12035758 1 18272650160084424250 12166972 35 16225767428011014572 12236239 1 15719393919133302878 12643181 29 18113336415184970419 12730499 353 18059857238735101246 13073987 5 17988362551220704520 13782708 43 18186520994632782234 13811026 1 18410292515319046843 14028597 1 16630252419784359731 14068700 675 17458067088570522197 14251764 18 16200147703393249905 14461889 52 18411698772741255843 14849402 71 16916778647412569929 14856354 85 16587743140909024727 14955137 171 18410575115013316949 15183329 4 11674874524660024795 16994733 274 14189579624092966059 18608769 82 18272364304114542687 19611394 137 18410013277171134457 20105231 36 17632582618177512406 20281389 69 11887676169747445559 21267235 1 18130791118956677606 21315759 40 17023182691674629040 21424621 283 13183025116007247157 21623969 137 18202004321654292814 21781051 124 18338811082480596678 21792934 111 18272643528613039721 22122407 14 15625944304217572715 22149856 69 18130244682967906289 22224240 67 17917708007234833607 23559900 14 18187929534465517397 23576562 1 8430011154053049355 249057 3 11891339746195533304 2747138 104 18412548704056883768 3004659 81 8142080966313878246 3009799 131 8214142958150416654 3178227 256 18273217512294713888 335352 9 17988637511122398116 3383291 50 18408886247836242035 392239 28 18200883963141199801 397830 11 18264486359505289969 4073 2 18339928100046645025 4340502 62 18060136535920500886 5104073 3 18129104424399895658 59682541 35 18272645774854035785 59755656 215 18335140861206450999 999808 66 18408886235040451915 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 22.17 2.08 1.6 12.43 0.05 0.33 5.82 8.72 1.08 0.07 0.44 0.26 2.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1259.027 > <PUBCHEM_SHAPE_VOLUME> 351.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027450: Schottenol
